3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H18N2O6S — CID 20506700

About 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20506700) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 20506700
• Molecular Formula: C13H18N2O6S
• Molecular Weight: 330.36 g/mol
• Exact Mass: 330.09
• IUPAC Name: 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(CS(=O)CCC(N)=O)CC12
• InChI: InChI=1S/C13H18N2O6S/c1-6(16)10-8-4-7(5-22(21)3-2-9(14)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,2-5H2,1H3,(H2,14,17)(H,19,20)
• InChIKey: RGFNUIOFYGIUIV-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 138.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.36
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20506700) is 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(CS(=O)CCC(N)=O)CC12.

What is the InChIKey of 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is RGFNUIOFYGIUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-6(16)10-8-4-7(5-22(21)3-2-9(14)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,2-5H2,1H3,(H2,14,17)(H,19,20).

What are the key properties of 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of -1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-amino-3-oxopropyl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20506700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).